Information card for entry 4316693

Structure parameters

• Formula: C68 H88 N6 Ni O4
• Calculated formula: C68 H88 N6 Ni O4
• SMILES: C1=[N](CCCCCCCC)[Ni]2(Oc3c1cc(cc3)N=Nc1ccc(cc1)c1ccc(cc1)OCCCCCCC)[N](=Cc1cc(ccc1O2)N=Nc1ccc(cc1)c1ccc(cc1)OCCCCCCC)CCCCCCCC
• Title of publication: Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands as Dichroic Dyes
• Authors of publication: Octavia A. Blackburn; Benjamin J. Coe; John Fielden; Madeleine Helliwell; Joseph J. W. McDouall; Michael G. Hutchings
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9136 - 9150
• a: 12.09 ± 0.001 Å
• b: 16.281 ± 0.002 Å
• c: 16.502 ± 0.002 Å
• α: 111.935 ± 0.011°
• β: 92.051 ± 0.009°
• γ: 94.684 ± 0.009°
• Cell volume: 2995.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No